ethyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

C16H14ClN3O3 — CID 135493239

IUPACethyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(C)c2c(=O)[nH]cnc2n1-c1ccccc1Cl
InChIInChI=1S/C16H14ClN3O3/c1-3-23-16(22)13-9(2)12-14(18-8-19-15(12)21)20(13)11-7-5-4-6-10(11)17/h4-8H,3H2,1-2H3,(H,18,19,21)
InChIKeyVGBISEXDTSDTDK-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.85
Rot. Bonds3

About ethyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

ethyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135493239) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is ethyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID135493239
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC Nameethyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(C)c2c(=O)[nH]cnc2n1-c1ccccc1Cl
InChIInChI=1S/C16H14ClN3O3/c1-3-23-16(22)13-9(2)12-14(18-8-19-15(12)21)20(13)11-7-5-4-6-10(11)17/h4-8H,3H2,1-2H3,(H,18,19,21)
InChIKeyVGBISEXDTSDTDK-UHFFFAOYSA-N
XLogP2.85
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 135493239) is ethyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1c(C)c2c(=O)[nH]cnc2n1-c1ccccc1Cl.
What is the InChIKey of ethyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VGBISEXDTSDTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c1-3-23-16(22)13-9(2)12-14(18-8-19-15(12)21)20(13)11-7-5-4-6-10(11)17/h4-8H,3H2,1-2H3,(H,18,19,21).
What are the key properties of ethyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
ethyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 331.76 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135493239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).